ChemSpider 2D Image | N-[5-(4-Fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethyl)benzoyl]prolinamide | C21H16F4N4O2S

N-[5-(4-Fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethyl)benzoyl]prolinamide

  • Molecular FormulaC21H16F4N4O2S
  • Average mass464.436 Da
  • Monoisotopic mass464.093018 Da
  • ChemSpider ID4190009

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Pyrrolidinecarboxamide, N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethyl)benzoyl]- [ACD/Index Name]
N-[5-(4-Fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethyl)benzoyl]prolinamide [ACD/IUPAC Name]
N-[5-(4-Fluorophényl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluorométhyl)benzoyl]prolinamide [French] [ACD/IUPAC Name]
N-[5-(4-Fluorphenyl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluormethyl)benzoyl]prolinamid [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.614
Molar Refractivity: 109.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 225.99
ACD/KOC (pH 5.5): 1685.19
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 224.50
ACD/KOC (pH 7.4): 1674.06
Polar Surface Area: 103 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 314.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-014  (Modified Grain method)
    Subcooled liquid VP: 7.8E-012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.281
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1651 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.870E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -12.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3837
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1445  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3276  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2094
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3837
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.04E-009 Pa (7.8E-012 mm Hg)
  Log Koa (Koawin est  ): 15.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E+003 
       Octanol/air (Koa) model:  899 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2845 E-12 cm3/molecule-sec
      Half-Life =     0.749 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.178E+004
      Log Koc:  4.714 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.509 (BCF = 32.3)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.549E+011  hours   (1.062E+010 days)
    Half-Life from Model Lake : 2.781E+012  hours   (1.159E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00241         18           1000       
   Water     7.85            4.32e+003    1000       
   Soil      92              8.64e+003    1000       
   Sediment  0.16            3.89e+004    0          
     Persistence Time: 6.02e+003 hr

Click to predict properties on the Chemicalize site


Advertisement